Vibrational study and semiempirical calculation for the hexaazacyclophane copper(II) complex
1997; Elsevier BV; Volume: 14; Issue: 1 Linguagem: Inglês
10.1016/s0924-2031(96)00064-1
ISSN1873-3697
AutoresM. Campos‐Vallette, R.E Clavijo C, Fernando Mendizábal, G Diaz F, J. Costamagna, J. Canales, J. Vargas,
Tópico(s)Molecular Junctions and Nanostructures
ResumoThe FTIR and Raman spectra of the hexaazacyclophane Cu(II) complex were recorded, and analyzed from a normal coordinate treatment by using an extended number of internal coordinates. The CuN force constant equal to 1.0 mdyn Å−1 represents satisfactorily the CuN bonding. Bond orders and total charge density for the metal free macrocycle and the complex were calculated within the molecular orbital theory framework at the INDO/1 level. Semiempirical results suggest a high electronic density on the coordination site.
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